methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate

C53H42N11O6+ — CID 123313177

About methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate

methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate (PubChem CID 123313177) has the molecular formula C53H42N11O6+ and a molecular weight of 928.99 g/mol. Its IUPAC name is methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate
• PubChem CID: 123313177
• Molecular Formula: C53H42N11O6+
• Molecular Weight: 928.99 g/mol
• Exact Mass: 928.33
• IUPAC Name: methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate
• SMILES: COC(=O)c1ccc(-c2nc(C)nc3[nH]c4cc(-c5c(C)o[n+](Cc6nc(-c7ccnc8ccccc78)c7c(n6)[nH]c6cc(-c8c(C)noc8C)c(OC)nc67)c5C)c(OC)nc4c23)c2ccccc12
• InChI: InChI=1S/C53H41N11O6/c1-24-41(26(3)69-63-24)35-21-38-48(61-51(35)66-6)44-46(33-19-20-54-37-16-12-11-15-31(33)37)59-40(60-50(44)58-38)23-64-25(2)42(27(4)70-64)36-22-39-47(62-52(36)67-7)43-45(55-28(5)56-49(43)57-39)32-17-18-34(53(65)68-8)30-14-10-9-13-29(30)32/h9-22H,23H2,1-8H3,(H-,54,55,56,57,58,59,60,61,62,65)/p+1
• InChIKey: KHMIVJLBDHKQJY-UHFFFAOYSA-O
• XLogP: 9.96
• TPSA: 209.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.99
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate?

The IUPAC name of methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate (CID 123313177) is methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate.

What is the SMILES notation for methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate?

The canonical SMILES for methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate is COC(=O)c1ccc(-c2nc(C)nc3[nH]c4cc(-c5c(C)o[n+](Cc6nc(-c7ccnc8ccccc78)c7c(n6)[nH]c6cc(-c8c(C)noc8C)c(OC)nc67)c5C)c(OC)nc4c23)c2ccccc12.

What is the InChIKey of methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate?

The InChIKey is KHMIVJLBDHKQJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H41N11O6/c1-24-41(26(3)69-63-24)35-21-38-48(61-51(35)66-6)44-46(33-19-20-54-37-16-12-11-15-31(33)37)59-40(60-50(44)58-38)23-64-25(2)42(27(4)70-64)36-22-39-47(62-52(36)67-7)43-45(55-28(5)56-49(43)57-39)32-17-18-34(53(65)68-8)30-14-10-9-13-29(30)32/h9-22H,23H2,1-8H3,(H-,54,55,56,57,58,59,60,61,62,65)/p+1.

What are the key properties of methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate?

methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate has a molecular weight of 928.99 g/mol, XLogP of 9.96, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-13-quinolin-4-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]methyl]-3,5-dimethyl-1,2-oxazol-2-ium-4-yl]-4-methoxy-11-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 123313177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).